[Pw_forum] quick question about the input file for phonon calculations at a point
Elie M
elie.moujaes at hotmail.co.uk
Wed May 9 21:38:27 CEST 2012
Dear all, I have a simple question about the coordinates of the point at which one would like to perform phonon calculations. It is just a quick check really. I am talking about the following input file for example:
Phonon
dispersion for monolayer grapheme at the gamma point
&inputph
tr2_ph=1.0d-14,
prefix='phmonog',
trans=.true.,
recover=.true.,
amass(1)=12.0107,
outdir='/tmp/',
fildyn='mgraph.dynG',
/
qx qy qz <------The point at which the phonon calculation is run.
In what coordinate system must (qx,qy,qz) be expressed? Is it written in units of 2Pi/alat? and if so, should alat be in Angstroms or a.u.?
Thanks
Elie Moujhes
University of NottinghamNG7 2RDUK
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